CID 9911778

Z-asp-ch2-dcb

Structural Information

Molecular Formula
C20H17Cl2NO7
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKey
FKJMFCOMZYPWCO-HNNXBMFYSA-N
Compound name
(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

176
Patents

453.0382 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04548 196.0
[M+Na]+ 476.02742 206.0
[M+NH4]+ 471.07202 199.4
[M+K]+ 492.00136 202.1
[M-H]- 452.03092 196.1
[M+Na-2H]- 474.01287 199.9
[M]+ 453.03765 197.5
[M]- 453.03875 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe